Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate

C₁₃H₂₁BN₂O₄CAS 864754-16-5280.13 g/mol

Open in Covalent MOL file

Boronic ester Ester

Properties

Molecular formula: C₁₃H₂₁BN₂O₄
Molar mass: 280.13 g/mol
Exact mass: 280.1594 Da
logP: 0.75Crippen estimate
Polar surface area: 62.6 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

864754-16-5

SMILES

CCOC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1

InChIKey

YUEZJHOSHBTWPV-UHFFFAOYSA-N

InChI

InChI=1S/C13H21BN2O4/c1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9H2,1-5H3

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Names and synonyms

5 names

1H-Pyrazole-1-acetic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetate
1-(Ethoxycarbonylmethyl)pyrazole-4-boronic acid pinacol ester
Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester

Work with Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Ethylpyrazole-4-boronic acid pinacol ester847818-70-660 % similar Ethyl α,α-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate1201657-32-060 % similar 1-Propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-69-757 % similar Ethyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate859169-20-354 % similar 1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole827614-66-453 % similar 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole761446-45-151 % similar 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1029716-44-649 % similar 1-Boc-pyrazole-4-boronic acid pinacol ester552846-17-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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